Comment on “CCSD study of anharmonic Raman cross sections of fundamental,overtone, and combination transitions” |
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| Authors: | Michael Chrysos David Kremer |
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| Institution: | LUNAM Université, Université d'Angers, CNRS UMR 6200, Laboratoire MOLTECH‐Anjou, , 49045 Angers, France |
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| Abstract: | Equations (36) and (37) in L. N. Vidal, P. A. M. Vazquez, Int. J. Quantum Chem. 2012, 112, 3205 are wrong. The agreement between theoretical and experimental Raman cross sections is greatly improved with use of the corrected expressions. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | Raman spectroscopy spectral absolute intensities anharmonic effects contact transformation theory CCSD CCSD(T) |
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